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Solvents

Solvents are liquids used to dissolve or disperse other substances.
They play a crucial role in various chemical and biological processes, from extraction and purification to reaction optimization.
Solvents can be classified based on their polarity, proton-donating ability, and other physicochemical properties, each offering unique advantages and applications.
Understanding the properties and selection of appropriate solvents is essential for researchers across fields, from organic synthesis to drug formulation.
This MeSH term provides a comprehensive overview of solvents, their characteristics, and their imporant role in scientific research and development.

Most cited protocols related to «Solvents»

1
Molecular Dynamics Protocol for Biomolecular Simulations
Initial helical conformations were defined as all amino acids having (φ, ψ)=(−60°, −40°). Initial extended conformations were defined as all (φ, ψ)=(180°, 180°). Native conformations, as appropriate, were defined for each system as below. Explicit solvation was achieved with truncated octahedra of TIP3P water16 with a minimum 8.0 Å buffer between solute atoms and box boundary. All structures were built via the LEaP module of Ambertools. Except where otherwise indicated, equilibration was performed with a weak-coupling (Berendsen) thermostat33 and barostat targeted to 1 bar with isotropic position scaling as follows. With 100 kcal mol−1 Å−2 positional restraints on protein heavy atoms, structures were minimized for up to 10000 cycles and then heated at constant volume from 100 K to 300 K over 100 ps, followed by another 100 ps at 300 K. The pressure was equilibrated for 100 ps and then 250 ps with time constants of 100 fs and then 500 fs on coupling of pressure and temperature to 1 bar and 300 K, and 100 kcal mol−1 Å−2 and then 10 kcal mol−1 Å−2 Cartesian positional restraints on protein heavy atoms. The system was again minimized, with 10 kcal mol−1 Å−2 force constant Cartesian restraints on only the protein main chain N, Cα, and C for up to 10000 cycles. Three 100 ps simulations with temperature and pressure time constants of 500 fs were performed, with backbone restraints of 10 kcal mol−1 Å−2, 1 kcal mol−1 Å−2, and then 0.1 kcal mol−1 Å−2. Finally, the system was simulated unrestrained with pressure and temperature time constants of 1 ps for 500 ps with a 2 fs time step, removing center-of-mass translation and rotation every picosecond.
SHAKE34 was performed on all bonds including hydrogen with the AMBER default tolerance of 10−5 Å for NVT and 10−6 Å for NVE. Non-bonded interactions were calculated directly up to 8 Å. Beyond 8 Å, electrostatic interactions were treated with cubic spline switching and the particle-mesh Ewald approximation35 in explicit solvent, with direct sum tolerances of 10−5 for NVT or 10−6 for NVE. A continuum model correction for energy and pressure was applied to long-range van der Waals interactions. The production timesteps were 2 fs for NVT and 1 fs for NVE.
Maier J.A., Martinez C., Kasavajhala K., Wickstrom L., Hauser K.E, & Simmerling C. (2015). ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB. Journal of chemical theory and computation, 11(8), 3696-3713.
Publication 2015
Amber Amino Acids Buffers Cuboid Bone Debility Electrostatics Helix (Snails) Hydrogen-5 Immune Tolerance nucleoprotein, Measles virus Pressure Proteins Solvents Vertebral Column
2
HRGC-HRMS Analysis of Environmental Samples
In this study, we used the chromatographic conditions stated in Santos et al.45 (link) Briefly describing, we utilized a high-resolution gas chromatograph-high-resolution mass spectrometer detector (HRGC-HRMS) from Shimadzu (GCMS-QP2010Plus, Shimadzu, Japan) with a Rtx-5MS gas capillary column (30 m × 0.250 mm × 0.25 µm, Restek Bellofonte, USA). Oven temperature programing initiated at 70 °C (2 min), then rising from 70–200 °C (30 °C min−1, 5 min), and 200–330 °C (5 °C min−1, 0.67 min). Injector temperature was set at 310 °C and transfer line was 280 °C. Analysis was done in GC-MS-SIM, at electron impact mode (EI) (70 eV). Sample preparation was done using a filter piece of 4.15 cm2 diameter added to a miniaturized micro-extraction device using 500 µL solvent extraction45 (link),61 (link). Sample preparation details are found in Supplementary Information.
Santos A.G., da Rocha G.O, & de Andrade J.B. (2019). Occurrence of the potent mutagens 2- nitrobenzanthrone and 3-nitrobenzanthrone in fine airborne particles. Scientific Reports, 9, 1.
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Publication 2019
Capillaries Chromatography Device Removal Electrons Gas Chromatography Gas Chromatography-Mass Spectrometry Solvents
3
Expanding Biomolecular Force Fields with QM Data
Class I additive force fields (see equation 1), which do not explicitly treat electronic polarization, have been designed for use in polar environments typically found in proteins and in solution. To achieve this, the use of experimental target data, supplemented by QM data, was strongly emphasized during optimization of the nonbonded parameters in the biomolecular CHARMM force fields, in order to ensure physical behavior in the bulk phase. However, reproducing experimental data requires molecular dynamics (MD) simulations, which have to be set up carefully and repeated multiple times in the course of the parametrization, making the usage of experimental target data non-trivial and time-consuming. In addition, for many functional groups that may occur in drug-like molecules experimental data may not be available. Due to this lack of data, and since one of the main goals of CGenFF is easy and fast extensibility, a slightly different philosophy was adapted, with more emphasis on QM results as target data for parameter optimization. This is possible due to the wide range of functionalities already available whose parameters were optimized based largely on experimental data, along with the establishment of empirical scaling factors that can be applied to QM data in order to make them relevant for the bulk phase.
The only cases where experimental data would be required are situations where novel atom types are present for which LJ parameters are not already available in CGenFF. These cases would require optimization of the LJ parameters, supplemented with Hartree-Fock (HF) model compound-water minimum interaction energies and distances (see step 2.a under “Generation of target data for parameter validation and optimization” and step 1 under “Parametrization procedure”), based on the reproduction of bulk phase properties, typically pure solvent molecular volumes and heats of vaporization or crystal lattice parameters and heats of sublimation. Descriptions of the optimization protocol have been published previously.7 ,9 ,25 (link) However, it should be noted that CGenFF has been designed to cover the majority of atom types in pharmaceutical compounds, such that optimization of LJ parameters is typically not required.
The remainder of this section includes 1) the procedure to add new model compounds and chemical groups to the force field, 2) the procedure for generating the QM target data, and 3) the procedure for application of the QM information to parametrize new molecules. To put these procedures in better context, example systems including pyrollidine, the addition of substituents to pyrollidine and the development of a linker between pyrollidine and benzene are presented.
Vanommeslaeghe K., Hatcher E., Acharya C., Kundu S., Zhong S., Shim J., Darian E., Guvench O., Lopes P., Vorobyov I, & MacKerell AD J.r. (2010). CHARMM General Force Field (CGenFF): A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. Journal of computational chemistry, 31(4), 671-690.
Publication 2010
Benzene Dietary Fiber Pharmaceutical Preparations Physical Examination Proteins Reproduction Solvents Vaporization
4
Solvent Boundary Potential Simulation Methods
One approach for simulating a small part of a large system (e.g.,
the enzyme active site region of a large protein) uses a solvent boundary
potential (SBP). In SBP simulations, the macromolecular system is separated
into an inner and an outer region. In the outer region, part of the
macromolecule may be included explicitly in a fixed configuration, while the
solvent is represented implicitly as a continuous medium. In the inner
region, the solvent molecules and all or part of the macromolecule are
included explicitly and are allowed to move using molecular or stochastic
dynamics. The SBP aims to “mimic” the average
influence of the surroundings, which are not included explicitly in the
simulation.27 ,28 There are several implementations of the SBP
method in CHARMM. The earliest implementation, called the stochastic
boundary potential (SBOU), uses a soft nonpolar restraining potential to
help maintain a constant solvent density in the inner or
“simulation” region while the molecules in a shell
or buffer region are propagated using Langevin dynamics.27 By virtue of its simplicity, this treatment
remains attractive and it is sufficient for many applications.320 (link),321 (link) To improve the treatment of systems with irregular
boundaries in which part of the protein is in the outer region, a refinement
of the method has been developed that first scales the exposed charges to
account for solvent shielding and then corrects for the scaling by
post-processing.307
The Spherical Solvent Boundary Potential (SSBP), which is part of
the Miscellaneous Mean Field Potential (MMFP) module (see Section III F), is
designed to simulate a molecular solute completely surrounded by an
isotropic bulk aqueous phase with a spherical boundary.28 In SSBP the radius of the spherical region is
allowed to fluctuate dynamically and the influence of long-range
electrostatic interactions is incorporated by including the dielectric
reaction field response of the solvent.28 ,29 This approach has
been used to study several systems.322 –325
Because SSBP incorporates the long-range electrostatic reaction field
contribution, the method is particularly useful in free energy calculations
that involve introducing charges.322 –325
Like the SBOU charge-scaling method,307 the Generalized Solvent Boundary Potential (GSBP) is
designed for irregular boundaries when part of the protein is outside the
simulation region.29 However, unlike
SBOU, GSBP includes long-range electrostatic effects and reaction fields. In
the GSBP approach, the influence of the outer region is represented in terms
of a solvent-shielded static field and a reaction field expressed in terms
of a basis set expansion of the charge density in the inner region, with the
basis set coefficients corresponding to generalized electrostatic
multipoles.29 ,326 The solvent-shielded static field from the
outer macromolecular atoms and the reaction field matrix representing the
coupling between the generalized multipoles are both invariant with respect
to the configuration of the explicit atoms in the inner region. They are
calculated only once (with the assumption that the size and shape of inner
region does not change during the simulation) using the finite-difference
Poisson-Boltzmann (PB) equation of the PBEQ module. This formulation is an
accurate and computationally efficient hybrid MD/continuum method for
simulating a small region of a large macromolecular system,326 and is also used in QM/MM approaches.281 (link),327 (link)
Brooks B.R., Brooks CL I.I.I., MacKerell AD J.r., Nilsson L., Petrella R.J., Roux B., Won Y., Archontis G., Bartels C., Boresch S., Caflisch A., Caves L., Cui Q., Dinner A.R., Feig M., Fischer S., Gao J., Hodoscek M., Im W., Kuczera K., Lazaridis T., Ma J., Ovchinnikov V., Paci E., Pastor R.W., Post C.B., Pu J.Z., Schaefer M., Tidor B., Venable R.M., Woodcock H.L., Wu X., Yang W., York D.M, & Karplus M. (2009). CHARMM: The Biomolecular Simulation Program. Journal of computational chemistry, 30(10), 1545-1614.
Publication 2009
Buffers Dietary Fiber Electrostatics Enzymes Hybrids Proteins Radius Solvents Staphylococcal Protein A
5
Restrained Macromolecular Structure Refinement
Model parameters, such as coordinates and ADPs, are not refined simultaneously but at separate steps (see §2.2 for details). phenix.refine uses the following refinement target function for restrained refinement of individual coordinates, A similar function is used in restrained ADP refinement, Here, Texp is the crystallographic term that relates the experimental data to the model structure factors. It can be a least-squares target (LS; for example, as defined in Afonine et al., 2005a ▶ ), an amplitude-based maximum-likelihood target (ML; for example, as defined in Afonine et al., 2005a ▶ ) or a phased maximum-likelihood target (MLHL; Pannu et al., 1998 ▶ ). For refinement of coordinates, Texp can also be defined in real space (see below).
Txyz_restraints and Tadp_restraints are restraint terms that introduce a priori knowledge, thus helping to compensate for the insufficient amount of experimental data owing to finite resolution or incompleteness of the data set typically observed in macromolecular crystallography. Note that the restraint terms are not used in certain situations, for example rigid-body coordinate refinement, TLS refinement, occupancy refinement, f′/f′′ refinement or if the data-to-parameter ratio is extremely high. In these cases the total refinement target is reduced to Texp.
The weights wxcscale, wxc and wc (or wxuscale, wxu and wu, correspondingly) are used to balance the relative contributions of experimental and restraints terms. The automatic weight-estimation procedure is implemented as described in Brünger et al. (1989 ▶ ) and Adams et al. (1997 ▶ ) with some variations and is used by default to calculate wxc and wxu. The long-term experience of using a similar scheme in CNS and PHENIX indicates that it is typically robust and provides a good estimate of weights in most cases, especially at medium to high resolution. In cases where this procedure fails to produce optimal weights, a more time-intensive automatic weight-optimization procedure may be used, as originally described by Brünger (1992 ▶ ) and further adopted by Afonine et al. (2011 ▶ ), in which an array of wxcscale or wxuscale values is systematically tested in order to find the value that minimizes Rfree while keeping the overall model geometry deviations from ideality within a predefined range. The weight wc (or wu, correspondingly) is used to scale the restraints contribution, mostly duplicating the function of wxcscale (or wxuscale), while allowing an important unique option of excluding the restraints if necessary (for example, at subatomic resolution). Setting wc = 0 (or wu = 0) reduces the total refinement target to Texp.
In maximum-likelihood (ML)-based refinement (Pannu & Read, 1996 ▶ ; Bricogne & Irwin, 1996 ▶ ; Murshudov et al., 1997 ▶ ; Adams et al., 1997 ▶ ; Pannu et al., 1998 ▶ ) the calculation of the ML target (Lunin & Urzhumtsev, 1984 ▶ ; Read, 1986 ▶ , 1990 ▶ ; Lunin & Skovoroda, 1995 ▶ ) requires an estimation of model error parameters, which depend on the current atomic parameters and bulk-solvent model and scales. Since the atomic parameters and the bulk-solvent model are updated during refinement, the ML error model has to be updated correspondingly, as described in Lunin & Skovoroda (1995 ▶ ), Urzhumtsev et al. (1996 ▶ ) and Afonine et al. (2005a ▶ ).
Afonine P.V., Grosse-Kunstleve R.W., Echols N., Headd J.J., Moriarty N.W., Mustyakimov M., Terwilliger T.C., Urzhumtsev A., Zwart P.H, & Adams P.D. (2012). Towards automated crystallographic structure refinement with phenix.refine. Acta Crystallographica Section D: Biological Crystallography, 68(Pt 4), 352-367.
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Publication 2012
Crystallography Dietary Fiber Human Body Muscle Rigidity Solvents

Most recents protocols related to «Solvents»

1
Photolysis of Em9-s Complex to Produce Em9-i Isomer
Not available on PMC !

Example 21

Complex Em9-i:

[Figure (not displayed)]

A solution of 0.17 g of complex Em9-s in 2000 ml acetonitril are irradiated at 15° C. for 9.5 h with a blacklight-blue-lamp (Osram, L18W/73, λmax=370-380 nm). The solvent is removed in vacuo. The residue is purified by chromatography (cyclohexane/acetic ester). 0.055 g of Em9-i (32%, contaminated with traces of a further complex) are obtained as well as 0.075 g of reisolated Em9-s (44%) are reisolated.

1H-NMR [CD2Cl2, 400 MHz, sample comprises traces of a further complex observable for example at 0.77 (m), 0.83 (d), 1.04 (d), 1.21 (m), 1.92 (sept), 2.34 (sept), 7.20-7.23 (m), 7.31-7.34 (m)]:

δ=0.65 (d, 3H), 0.77 (d, 3H), 0.85 (d, 3H), 0.97 (d, 3H), 0.98 (d, 3H), 1.02 (d, 3H), 1.13 (d, 6H), 1.82 (sept, 1H), 2.33 (sept, 1H), 2.54 (sept, 1H), 2.67 (sept, 1H), 3.04 (s, 3H), 6.09 (dd, 2H), 6.37 (td, 1H), 6.40-6.44 (m, 3H), 6.50 (m, 1H), 6.59 (d, 1H), 6.61 (td, 1H), 6.68 (d, 1H), 6.70 (d, 1H), 6.72 (d, 1H), 6.86 (d, 1H), 6.96 (br.s, 1H), 7.14 (me, 2H), 7.20-7.23 (m, 1H), 7.23-7.31 (m, 3H), 7.44-7.50 (m, 3H).

MS (Maldi):

m/e=979 (M+H)+

photoluminescence (in film, 2% in PMMA):

λmax=457, 485 nm, CIE: (0.17; 0.26)

The photoluminescence quantum efficiency of the isomer Em9-i has the 1.14-fold value of the quantum efficiency of the isomer Em9-s.

US11871654B2. Heteroleptic carbene complexes and the use thereof in organic electronics (2024-01-09). BASF SE [DE], OLEDWORKS GMBH [DE], OSRAM OLEO GMBH [DE]. Inventors: Evelyn Fuchs [DE], Oliver Molt [DE], Korinna Dormann [DE], Thomas Gessner [DE], Nicolle Langer [DE], Ingo Muenster [DE], JianQiang Qu [CN], Christian Lennartz [DE], Christian Schildknecht [DE], Soichi Watanabe [DE], Gerhard Wagenblast [DE], Guenter Schmid [DE], Herbert Friedrich Boerner [DE], Volker van Elsbergen [DE].
Full text: Click here
Patent 2024
1H NMR carbene Chromatography Cyclohexane Esters Isomerism NADH Dehydrogenase Complex 1 Polymethyl Methacrylate Solvents Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization Suby's G solution
2
Photoactivated Em5-i Complex Synthesis
Not available on PMC !

Example 10

Complex Mixture Em5-i:

[Figure (not displayed)]

A solution of 0.60 g of Em5-s complex mixture in 200 ml of 3-methoxypropionitril is irradiated with a blacklight blue lamp at room temperature for 7 h (Osram, L18W/73, λmax=370-380 nm). The solvent is removed under reduced pressure. The residue is carefully washed with methanol. This gives 0.10 g of Em5-i as a pale yellow powder (17%, again mixture of two cyclometalation isomers).

MS (Maldi):

m/e=1110 (M+H)+

Photoluminescence (in a film, 2% in PMMA):

λmax=456,487 nm, CIE: (0.20; 0.34)

The photoluminescence quantum yield of the isomerized Em5-i complex mixture has 1.50 times the quantum yield of the Em5-s complex mixture.

US11871654B2. Heteroleptic carbene complexes and the use thereof in organic electronics (2024-01-09). BASF SE [DE], OLEDWORKS GMBH [DE], OSRAM OLEO GMBH [DE]. Inventors: Evelyn Fuchs [DE], Oliver Molt [DE], Korinna Dormann [DE], Thomas Gessner [DE], Nicolle Langer [DE], Ingo Muenster [DE], JianQiang Qu [CN], Christian Lennartz [DE], Christian Schildknecht [DE], Soichi Watanabe [DE], Gerhard Wagenblast [DE], Guenter Schmid [DE], Herbert Friedrich Boerner [DE], Volker van Elsbergen [DE].
Full text: Click here
Patent 2024
carbene Complex Mixtures Isomerism Methanol NADH Dehydrogenase Complex 1 Polymethyl Methacrylate Powder Pressure Solvents Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization Suby's G solution
3
Synthesis of High-Conductivity Entropy-Stabilized Nanometal Oxide
Not available on PMC !

Example 1

Provided is a preparation method for an A-site high-entropy nanometer metal oxide (Gd0.4Er0.3La0.4Nd0.5Y0.4)(Zr0.7, Sn0.8, V0.5)O7 with high conductivity, the method including the following steps.

    • (1) Gd(NO3)3, Er(NO3)3, La(NO3)3, Nd(NO3)3, Y(NO3)3, ZrOSO4, SnC14 and NH4VO3 were taken at a molar ratio of 0.4:0.3:0.4:0.5:0.4:0.7:0.8:0.5, added to a mixed solution of deionized water/absolute ethyl alcohol/tetrahydrofuran at a mass ratio of 0.3:3:0.5, and stirred for five minutes to obtain a mixed liquid I. The ratio of the total mass of Gd(NO3)3, Er(NO3)3, La(NO3)3, Nd(NO3)3, Y(NO3)3, ZrOSO4, SnC14 and NH4VO3 to that of the mixed solution of deionized water/absolute ethyl alcohol/tetrahydrofuran (0.3:3:0.5) is 12.6%.
    • (2) Para-phenylene diamine, hydrogenated tallowamine, sorbitol and carbamyl ethyl acetate at a mass ratio of 1:0.2:7:0.01 were taken, added to propyl alcohol, and stirred for one hour to obtain a mixed liquid II. The ratio of the total mass of the para-phenylene diamine, the hydrogenated tallowamine, the sorbitol and the carbamyl ethyl acetate to that of the propyl alcohol is 7.5%;
    • (3) The mixed liquid I obtained in step (1) was heated to 50° C., and the mixed liquid II obtained in step (2) was dripped at the speed of one drop per second, into the mixed liquid I obtained in step (1) with stirring and ultrasound, and heated to the temperature of 85° C. after the dripping is completed and the temperature was maintained for three hours while stopping stirring, and the temperature was decreased to the room temperature, so as to obtain a mixed liquid III. The mass ratio of the mixed liquid I to the mixed liquid II is 10:4.
    • (4) The mixed liquid III was added to an electrolytic cell with using a platinum electrode as an electrode and applying a voltage of 3 V to two ends of the electrode, and reacting for 13 minutes, to obtain a mixed liquid IV.
    • (5) The mixed liquid IV obtained in step (4) was heated with stirring, another mixed liquid II was taken and dripped into the mixed liquid IV obtained in step (4) at the speed of one drop per second. The mass ratio of the mixed liquid II to the mixed liquid IV is 1.05:1.25; and after the dripping is completed, the temperature was decreased to the room temperature under stirring, so as to obtain a mixed liquid V.
    • (6) A high-speed shearing treatment was performed on the mixed liquid V obtained in step (5) by using a high-speed shear mulser at the speed of 20000 revolutions per minute for one hour, so as to obtain a mixed liquid VI.
    • (7) Lyophilization treatment was performed on the mixed liquid VI to obtain a mixture I;
    • (8) The mixture I obtained in step (7) and absolute ethyl alcohol were mixed at a mass ratio of 1:2 and uniformly stirred, and were sealed at a temperature of 210° C. for performing solvent thermal treatment for 18 hours. The reaction was cooled to the room temperature, the obtained powder was collected by centrifugation, washed with deionized water and absolute ethyl alcohol eight times respectively, and dried to obtain a powder I.
    • (9) The powder I obtained in step (8) and ammonium persulfate was uniformly mixed at a mass ratio of 10:1, and sealed and heated to 165° C. The temperature was maintained for 13 hours. The reaction was cooled to the room temperature, the obtained mixed powder was washed with deionized water ten times, and dried to obtain a powder II.
    • (10) The powder II obtained in step (4) was placed into a crucible, heated to a temperature of 1500° C. at a speed of 3° C. per minute. The temperature was maintained for 7 hours. The reaction was cooled to the room temperature, to obtain an A-site high-entropy nanometer metal oxide (Gd0.4Er0.3La0.4Nd0.5Y0.4)(Zr0.7, Sn0.8, V0.5)O7 with high conductivity.

As observed via an electron microscope, the obtained A-site high-entropy nanometer metal oxide with high conductivity is a powder, and has microstructure of a square namometer sheet with a side length of about 4 nm and a thickness of about 1 nm.

The product powder was taken and compressed by using a powder sheeter at a pressure of 550 MPa into a sheet. Conductivity of the sheet is measured by using the four-probe method, and the conductivity of the product is 2.1×108 S/m.

A commercially available ITO (indium tin oxide) powder is taken and compressed by using a powder sheeter at a pressure of 550 MPa into a sheet, and the conductivity of the sheet is measured by using the four-probe method.

As measured, the conductivity of the commercially available ITO (indium tin oxide) is 1.6×106 S/m.

US11866343B2. A-site high-entropy nanometer metal oxide with high conductivity, and preparation method thereof (2024-01-09). Zhejiang University [CN]. Inventors: Lingjie Zhang [CN], Weiwei Cai [CN], Ningzhong Bao [CN].
Full text: Click here
Patent 2024
1-Propanol 4-phenylenediamine Absolute Alcohol ammonium peroxydisulfate Cells Centrifugation Electric Conductivity Electrolytes Electron Microscopy Entropy Ethanol ethyl acetate Freeze Drying indium tin oxide Metals Molar Oxides Platinum Powder Pressure propyl acetate Solvents Sorbitol tetrahydrofuran Ultrasonography
4
Synthesis of Pyrrolidine Derivatives
Not available on PMC !

Example 26

[Figure (not displayed)]

Synthesis of 169-A.

A mixture of tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate (750 mg, 3.54 mmol), 1-methylpiperidin-4-one (800 mg, 7.08 mmol) and acetic acid (2 drops) in DCE (15 mL) was stirred at 50° C. for 2 h. Then Sodium triacetoxyborohydride (1.50 g, 7.08 mmol) was added into above mixture and stirred at 50° C. for another 2 h. After the reaction was completed according to LCMS, the solvent was diluted with water (10 mL) and then extracted by DCM (10 mL×3). The combined organics washed with brine (10 mL×3), dried over anhydrous Na2SO4 and then concentrated in vacuo. The residue was purified by column chromatography on silica gel (DCM:MeOH=100:1˜50:1) to give 169-A (750 mg, 69%) as a yellow oil.

Synthesis of 169-B.

A solution of 169-A (400 mg, 1.29 mmol) in DCM (10 mL) was added TFA (5 mL) and stirred at room temperature for 1 h. when LCMS showed the reaction was finished. The solvent was removed in vacuo to give 169-B as a crude product and used to next step directly.

Synthesis of 169-C.

A mixture of 143-C (306 mg, 0.65 mmol) and 169-B (crude product from last step) in acetonitrile (6 mL) was stirred at 50° C. for 30 min. Then Na2CO3 (624 mg, 6.50 mmol) was added into above mixture and stirred at 50° C. for 3 h. After the reaction was completed according to LCMS, the mixture was cooled to room temperature. The Na2CO3 was removed by filtered. The filtrate was concentrated in vacuo. The residue was purified by column chromatography on silica gel (DCM:MeOH=100:1˜20:1) to give 169-C (230 mg, 76%) as a yellow solid.

Synthesis of 169.

A mixture of 169-C (230 mg, 0.49 mmol) and Pd/C (230 mg) in MeOH (10 mL) was stirred at room temperature for 30 min under H2 atmosphere. Pd/C was then removed by filtration through the Celite. The filtrate was concentrated and the residue was purified by Pre-TLC (DCM:MeOH=10:1) to give 169 (150 mg, 70%) as a white solid.

Compounds 152, 182, 199, 201, 202, 203, 235, 236 and 256 were synthesized in a similar manner using the appropriately substituted aldehyde or ketone variant of 169.

Compound 152.

50 mg, 36%, a light yellow solid.

Compound 182.

70 mg, 38%, a red solid.

Compound 199.

50 mg, 54%, a light yellow solid.

Compound 201.

30 mg, 42%, as a yellow solid.

Compound 202.

30 mg, 42%, a yellow solid.

Compound 203.

30 mg, 18%, a yellow solid.

Compound 235.

170 mg, 87%, a white solid.

Compound 236.

70 mg, 50%, a white solid.

Compound 256.

20 mg, 8%, a light yellow solid.

Compounds 210, 211, 215, 222, 223, 242 and 262 were synthesized in a similar manner using the appropriately substituted amine variant of 169.

Compound 210.

160 mg, 96%, a tan solid.

Compound 211.

70 mg, 40%, a white solid

Compound 215.

70 mg, 75%, a white solid.

Compound 222.

30 mg, 42%, a yellow solid.

Compound 223.

35 mg, 31%, a white solid.

Compound 242.

50 mg, 34%, a white solid.

Compound 262.

38 mg, 43%, a white solid.

US11858939B2. Hetero-halo inhibitors of histone deacetylase (2024-01-02). Alkermes, Inc. [US]. Inventors: Martin R. Jefson [US], John A. Lowe, III [US], Fabian Dey [CH], Andreas Bergmann [DE], Andreas Schoop [DE], Nathan Oliver Fuller [US].
Full text: Click here
Patent 2024
Acetic Acid acetonitrile Aldehydes Amines Anabolism Atmosphere brine Celite Chromatography compound 26 compound 235 Filtration Ketones Light Lincomycin Pyrrole Silica Gel Sodium Solvents TERT protein, human
5
Antibacterial Dental Implant Surface Modification
Not available on PMC !

Example 2

As discussed herein above, the disclosed methods improve the antiseptic properties of a dental implant without using charged metallic ions via conversion of the nitrogen moieties in titanium nitride surface to a positively charged quaternary ammonium via a Menschutkin reaction.

To prepare the antibacterial quaternized TiN surface, an implant which has been coated with TiN was used. The implant was cleaned to improve yield. The implant was washed with two solvents in sequence, acetone and isopropanol, to remove any dust particulate and other residue. The native oxide layer was removed by sonicating in 1:10 HCl:deionized water for 1 minute. This treatment additionally removes any residue that may not have been removed by the solvents. Acetonitrile was used as the solvent; however, any solvent may be used with preference for polar solvents giving improved reaction times (Stanger K., et al. J Org Chem. 2007 72(25):9663-8; Harfenist M., et al. J Am Chem Soc 1957 79(16):4356-4358). An excess of allyl bromide was added to the solvent and continuously stirred. The sample was then submerged in the solution, and full reaction of the surface occurred within about 60 minutes, as confirmed by contact angle measurement. A reference was also measured by submerging in solvent for the duration with no reactant to ensure any changes in surface properties was due to the quaternization.

TABLE 2
SampleContact Angle (°)
As-deposited TiN<6
In solvent 2 hrs (no reaction)16 ± 2
Allyl bromide 30 minutes67 ± 1
Allyl bromide 60 minutes72 ± 3
Allyl bromide 120 minutes71 ± 2

Without wishing to be bound by a particular theory, the increased hydrophobicity of the treated surfaces can be due to the presence of the allyl groups on the surface which will impart some hydrophobicity. The contact angle measurements provide information on whether or not a reaction has occurred and whether it has saturated.

The biocidal activity was tested using live bacteria cultures from a patient's mouth, which provides the full flora to act against rather than targeting an individual strain of bacteria. The bacteria was incubated on the sample surface using several bacteria film thicknesses. The thickness is defined by keeping the same interaction surface area while varying the volume of bacteria solution added. Across two separate patients and several separate growths, within 4 hours 40-50% reduction in bacteria unit counts were observed for quaternized TiN as compared to traditional Titanium implants, outperforming traditional TiN coatings. FIG. 4 shows for two separate patients a set of typical bacteria growth result of the quaternized samples. The exact efficiency varies, as each patient has different flora which varies depending on environmental factors such as hygiene, diet, and familial history.

Unless defined otherwise, all technical and scientific terms used herein have the same meanings as commonly understood by one of skill in the art to which the disclosed invention belongs. Publications cited herein and the materials for which they are cited are specifically incorporated by reference.

It will be apparent to those skilled in the art that various modifications and variations can be made in the present disclosure without departing from the scope or spirit of the disclosure. Other aspects of the disclosure will be apparent to those skilled in the art from consideration of the specification and practice of the disclosure disclosed herein. It is intended that the specification and examples be considered as exemplary only, with a true scope and spirit of the disclosure being indicated by the following claims.

US11864964B2. Quarternized titanium-nitride anti-bacterial coating for dental implants (2024-01-09). University of Florida Research Foundation, Inc. [US]. Inventors: Josephine F. Esquivel-Upshaw [US], Fan Ren [US], Patrick Carey [US], Arthur E. Clark, Jr. [US], Christopher D. Batich [US].
Full text: Click here
Patent 2024
Acetone acetonitrile allyl bromide Ammonium Anti-Bacterial Agents Anti-Infective Agents, Local Bacteria Diet Implant, Dental Ions Isopropyl Alcohol Metals Nitrogen Oral Cavity Oxides Patients Solvents Strains Surface Properties Titanium titanium nitride

Top products related to «Solvents»

1
Dimethyl sulfoxide (dmso) by Merck Group
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DMSO is a versatile organic solvent commonly used in laboratory settings. It has a high boiling point, low viscosity, and the ability to dissolve a wide range of polar and non-polar compounds. DMSO's core function is as a solvent, allowing for the effective dissolution and handling of various chemical substances during research and experimentation.
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Methanol by Merck Group
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3
Acetonitrile by Merck Group
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Formic acid by Merck Group
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Fetal bovine serum (fbs) by Thermo Fisher Scientific
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Fetal Bovine Serum (FBS) is a cell culture supplement derived from the blood of bovine fetuses. FBS provides a source of proteins, growth factors, and other components that support the growth and maintenance of various cell types in in vitro cell culture applications.
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Gallic acid by Merck Group
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Gallic acid is a naturally occurring organic compound that can be used as a laboratory reagent. It is a white to light tan crystalline solid with the chemical formula C6H2(OH)3COOH. Gallic acid is commonly used in various analytical and research applications.
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Ethanol by Merck Group
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Chloroform by Merck Group
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Whatman no 1 filter paper by Cytiva
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Milli q system by Merck Group
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More about "Solvents"

Solvents are versatile liquids that play a crucial role in numerous chemical and biological processes.
These liquids are commonly used to dissolve, disperse, or extract a wide range of substances, making them indispensable tools for researchers and scientists across various fields.
Solvents can be classified based on their polarity, proton-donating ability, and other physicochemical properties, each offering unique advantages and applications.
For instance, polar solvents like DMSO, methanol, and acetonitrile are often used for their ability to solubilize polar and ionic compounds, while non-polar solvents like chloroform and ethanol excel in dissolving lipophilic substances.
The selection of the appropriate solvent is essential for optimizing experimental procedures and achieving desired outcomes.
Factors such as solvent compatibility, reaction kinetics, and product purification must be carefully considered.
Techniques like HPLC, GC, and liquid-liquid extraction often rely on the strategic use of solvents like formic acid, FBS, and Milli-Q water.
Beyond their application in chemical and biological research, solvents also play a crucial role in various industrial processes, such as the production of pharmaceuticals, cosmetics, and cleaning agents.
The understanding of solvent properties and their interactions with other substances is, therefore, a fundamental aspect of scientific and technological advancements.
To streamline the solvent selection process and enhance research productivity, AI-powered platforms like PubCompare.ai offer valuable insights.
These tools leverage advanced algorithms to compare solvents and protocols, helping researchers identify the optimal conditions for their projects, ultimately boosting efficiency and productivity.
Whether you're working on organic synthesis, drug formulation, or any other scientific endeavor, mastering the nuances of solvents and their applications can be a game-changer.
Explore the versatile world of solvents and unlock new possibilities in your research with the power of PubCompare.ai.